new index	atom name	original index
1	C	14
2	C	13
3	C	15
4	C	12
5	C	16
6	C	4
7	C	6
8	C	5
9	C	7
10	C	10
11	C	11
12	C	1
13	C	8
14	C	2
15	O	3
16	O	28
17	O	9
18	H	25
19	H	24
20	H	26
21	H	23
22	H	27
23	H	17
24	H	19
25	H	18
26	H	20
27	H	21
28	H	22
29	H	29
